smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC1(C)c2cc(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)ccc2N=C2C=C(Cl)C(=O)C(Cl)=C21	ZINC000087492963	569717895	/nfs/dbraw/zinc/71/78/95/569717895.db2.gz	XLVCEJTUCYZANM-HBWRTXEVSA-N	-1	0	484.288	1.520	10	30		JDEERM
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000077273801	569705300	/nfs/dbraw/zinc/70/53/00/569705300.db2.gz	WTOYIEKXMIILRQ-HMAFJQTKSA-N	-1	0	462.539	1.572	10	30	in-vitro	JDEERM
COCCCC/C(=N/O[C@H]1O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(C(F)(F)F)cc1	ZINC000077286422	569705400	/nfs/dbraw/zinc/70/54/00/569705400.db2.gz	JPYDOBKDIIBGEW-DLEMZZBESA-N	-1	0	451.394	1.135	10	30	in-vitro	JDEERM
C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)ccc4[C@H]3CC[C@@]21C	ZINC000077292079	569705613	/nfs/dbraw/zinc/70/56/13/569705613.db2.gz	DYBBEZHAELJFKW-IWTIIAAJSA-N	-1	0	472.534	1.178	10	30	in-vitro	JDEERM
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@H]2O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000077273807	569705331	/nfs/dbraw/zinc/70/53/31/569705331.db2.gz	WTOYIEKXMIILRQ-RWUBDERLSA-N	-1	0	462.539	1.572	10	30	in-vitro	JDEERM
C#C[C@@]1(O[C@H]2O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]2O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C	ZINC000077292081	569705673	/nfs/dbraw/zinc/70/56/73/569705673.db2.gz	SQQXJBRONRGLRT-APVVUOJSSA-N	-1	0	472.534	1.529	10	30	in-vitro	JDEERM
CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@@H](O)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)C(=O)[O-])O1	ZINC000022061280	520612247	/nfs/dbraw/zinc/61/22/47/520612247.db2.gz	CBSSHJZTNNYCED-ZKNYGLMYSA-N	-1	0	464.486	1.482	10	30	in-vitro	JDEERM
CC(C)(C)[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C#N)CC(=O)[O-]	ZINC000036380734	563127685	/nfs/dbraw/zinc/12/76/85/563127685.db2.gz	KENKPOUHXLJLEY-QANKJYHBSA-N	-1	0	477.949	1.541	10	30		JDEERM
C=C1C[C@H]2[C@@H]3CC[C@H](O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)[C@@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)C=C12	ZINC000077293678	569705770	/nfs/dbraw/zinc/70/57/70/569705770.db2.gz	XCZFLDRSNZFAQL-VPHACUKXSA-N	-1	0	474.550	1.738	10	30	in-vitro	JDEERM
Cc1ccnc([N-]S(=O)(=O)c2ccc(NC3=CC(=O)C(=NNC(=N)N)c4ccccc43)cc2)n1	ZINC000106417496	569854186	/nfs/dbraw/zinc/85/41/86/569854186.db2.gz	INJGAFYTGQKNKA-VFCFBJKWSA-N	-1	0	476.522	1.809	10	30		JDEERM
Cc1ccc(S(N)(=O)=O)cc1NC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1	ZINC000020395652	525640504	/nfs/dbraw/zinc/64/05/04/525640504.db2.gz	YSNQQTSNLAFJFU-UHFFFAOYSA-N	-1	0	455.521	1.995	10	30		JDEERM
Cn1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccc(Cl)cc2)c(=O)n(C)c1=O	ZINC000009885055	527145107	/nfs/dbraw/zinc/14/51/07/527145107.db2.gz	INNQYYROVOARQQ-UFFVCSGVSA-N	-1	0	492.901	1.892	10	30		JDEERM